3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide

C13H17F3N2S — CID 55117640

IUPAC3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide
SMILESCCN(CC(F)(F)F)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C13H17F3N2S/c1-2-18(9-13(14,15)16)11(8-12(17)19)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,17,19)
InChIKeyMPITZPRRLDJKQK-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.29
Rot. Bonds6

About 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide

3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide (PubChem CID 55117640) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide
PubChem CID55117640
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide
SMILESCCN(CC(F)(F)F)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C13H17F3N2S/c1-2-18(9-13(14,15)16)11(8-12(17)19)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,17,19)
InChIKeyMPITZPRRLDJKQK-UHFFFAOYSA-N
XLogP3.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide (CID 55117640) is 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide is CCN(CC(F)(F)F)C(CC(N)=S)c1ccccc1.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide?
The InChIKey is MPITZPRRLDJKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-2-18(9-13(14,15)16)11(8-12(17)19)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,17,19).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide?
3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide has a molecular weight of 290.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide is sourced from PubChem (CID 55117640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).